2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole

C28H25N11OS2 — CID 141013614

About 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole

2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole (PubChem CID 141013614) has the molecular formula C28H25N11OS2 and a molecular weight of 595.72 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole
• PubChem CID: 141013614
• Molecular Formula: C28H25N11OS2
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.17
• IUPAC Name: 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole
• SMILES: c1ccc(C2(c3ncc[nH]3)N(c3ncco3)C(c3nccs3)=C(c3csnn3)C2(c2ccn[nH]2)N2CCCCC2)nc1
• InChI: InChI=1S/C28H25N11OS2/c1-4-14-38(15-5-1)27(21-7-9-34-36-21)22(19-18-42-37-35-19)23(24-30-13-17-41-24)39(26-33-12-16-40-26)28(27,25-31-10-11-32-25)20-6-2-3-8-29-20/h2-3,6-13,16-18H,1,4-5,14-15H2,(H,31,32)(H,34,36)
• InChIKey: WRUMNHHPDJPLOT-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole?

The IUPAC name of 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole (CID 141013614) is 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole.

What is the SMILES notation for 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole?

The canonical SMILES for 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole is c1ccc(C2(c3ncc[nH]3)N(c3ncco3)C(c3nccs3)=C(c3csnn3)C2(c2ccn[nH]2)N2CCCCC2)nc1.

What is the InChIKey of 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole?

The InChIKey is WRUMNHHPDJPLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N11OS2/c1-4-14-38(15-5-1)27(21-7-9-34-36-21)22(19-18-42-37-35-19)23(24-30-13-17-41-24)39(26-33-12-16-40-26)28(27,25-31-10-11-32-25)20-6-2-3-8-29-20/h2-3,6-13,16-18H,1,4-5,14-15H2,(H,31,32)(H,34,36).

What are the key properties of 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole?

2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole has a molecular weight of 595.72 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole is sourced from PubChem (CID 141013614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).